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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CA1 CA1 'ETHYL PROPIONATE ' non-polymer 17 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CA1
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CA1 OX8 O O -0.500 0.000 0.000 0.000
CA1 CX7 C C 0.000 -1.161 -0.465 0.002
CA1 CX6 C CH2 0.000 -2.347 0.465 -0.001
CA1 H2 H H 0.000 -2.951 0.287 0.891
CA1 H3 H H 0.000 -2.952 0.281 -0.892
CA1 CX5 C CH3 0.000 -1.857 1.915 -0.006
CA1 HX52 H H 0.000 -1.269 2.096 0.857
CA1 HX51 H H 0.000 -1.270 2.091 -0.872
CA1 H1 H H 0.000 -2.689 2.573 -0.008
CA1 OX9 O O2 -0.500 -1.339 -1.703 0.005
CA1 CJ1 C CH2 0.000 -0.210 -2.691 0.009
CA1 H4 H H 0.000 0.393 -2.506 0.900
CA1 H5 H H 0.000 0.395 -2.512 -0.882
CA1 CJ2 C CH3 0.000 -0.699 -4.140 0.013
CA1 H8 H H 0.000 -1.287 -4.321 -0.851
CA1 H7 H H 0.000 0.133 -4.797 0.015
CA1 H6 H H 0.000 -1.286 -4.316 0.879
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CA1 OX8 n/a CX7 START
CA1 CX7 OX8 OX9 .
CA1 CX6 CX7 CX5 .
CA1 H2 CX6 . .
CA1 H3 CX6 . .
CA1 CX5 CX6 H1 .
CA1 HX52 CX5 . .
CA1 HX51 CX5 . .
CA1 H1 CX5 . .
CA1 OX9 CX7 CJ1 .
CA1 CJ1 OX9 CJ2 .
CA1 H4 CJ1 . .
CA1 H5 CJ1 . .
CA1 CJ2 CJ1 H6 .
CA1 H8 CJ2 . .
CA1 H7 CJ2 . .
CA1 H6 CJ2 . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CA1 CX5 CX6 single 1.513 0.020
CA1 H1 CX5 single 1.059 0.020
CA1 HX51 CX5 single 1.059 0.020
CA1 HX52 CX5 single 1.059 0.020
CA1 CX6 CX7 single 1.510 0.020
CA1 H2 CX6 single 1.092 0.020
CA1 H3 CX6 single 1.092 0.020
CA1 CX7 OX8 deloc 1.220 0.020
CA1 OX9 CX7 deloc 1.454 0.020
CA1 CJ1 OX9 single 1.426 0.020
CA1 CJ2 CJ1 single 1.513 0.020
CA1 H4 CJ1 single 1.092 0.020
CA1 H5 CJ1 single 1.092 0.020
CA1 H6 CJ2 single 1.059 0.020
CA1 H7 CJ2 single 1.059 0.020
CA1 H8 CJ2 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CA1 OX8 CX7 CX6 120.500 3.000
CA1 OX8 CX7 OX9 119.000 3.000
CA1 CX6 CX7 OX9 120.000 3.000
CA1 CX7 CX6 H2 109.470 3.000
CA1 CX7 CX6 H3 109.470 3.000
CA1 CX7 CX6 CX5 109.500 3.000
CA1 H2 CX6 H3 107.900 3.000
CA1 H2 CX6 CX5 109.470 3.000
CA1 H3 CX6 CX5 109.470 3.000
CA1 CX6 CX5 HX52 109.470 3.000
CA1 CX6 CX5 HX51 109.470 3.000
CA1 CX6 CX5 H1 109.470 3.000
CA1 HX52 CX5 HX51 109.470 3.000
CA1 HX52 CX5 H1 109.470 3.000
CA1 HX51 CX5 H1 109.470 3.000
CA1 CX7 OX9 CJ1 120.000 3.000
CA1 OX9 CJ1 H4 109.470 3.000
CA1 OX9 CJ1 H5 109.470 3.000
CA1 OX9 CJ1 CJ2 109.470 3.000
CA1 H4 CJ1 H5 107.900 3.000
CA1 H4 CJ1 CJ2 109.470 3.000
CA1 H5 CJ1 CJ2 109.470 3.000
CA1 CJ1 CJ2 H8 109.470 3.000
CA1 CJ1 CJ2 H7 109.470 3.000
CA1 CJ1 CJ2 H6 109.470 3.000
CA1 H8 CJ2 H7 109.470 3.000
CA1 H8 CJ2 H6 109.470 3.000
CA1 H7 CJ2 H6 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CA1 var_1 OX8 CX7 CX6 CX5 0.022 20.000 3
CA1 var_2 CX7 CX6 CX5 H1 -179.985 20.000 3
CA1 var_3 OX8 CX7 OX9 CJ1 0.053 20.000 1
CA1 var_4 CX7 OX9 CJ1 CJ2 180.000 20.000 1
CA1 var_5 OX9 CJ1 CJ2 H6 -60.055 20.000 3
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CA1 plan-1 CX7 0.020
CA1 plan-1 CX6 0.000
CA1 plan-1 OX8 0.000
CA1 plan-1 OX9 0.000
# ------------------------------------------------------
|
